5-benzylselanyl-1-[(3,5-dinitrophenyl)methyl]tetrazole

C15H12N6O4Se — CID 122191484

IUPAC5-benzylselanyl-1-[(3,5-dinitrophenyl)methyl]tetrazole
SMILESO=[N+]([O-])c1cc(Cn2nnnc2[Se]Cc2ccccc2)cc([N+](=O)[O-])c1
InChIInChI=1S/C15H12N6O4Se/c22-20(23)13-6-12(7-14(8-13)21(24)25)9-19-15(16-17-18-19)26-10-11-4-2-1-3-5-11/h1-8H,9-10H2
InChIKeyIJRGRNXDIXUSFX-UHFFFAOYSA-N
MW419.26 g/mol
LogP1.07
Rot. Bonds7

About 5-benzylselanyl-1-[(3,5-dinitrophenyl)methyl]tetrazole

5-benzylselanyl-1-[(3,5-dinitrophenyl)methyl]tetrazole (PubChem CID 122191484) has the molecular formula C15H12N6O4Se and a molecular weight of 419.26 g/mol. Its IUPAC name is 5-benzylselanyl-1-[(3,5-dinitrophenyl)methyl]tetrazole.

Molecular Properties

Compound Name5-benzylselanyl-1-[(3,5-dinitrophenyl)methyl]tetrazole
PubChem CID122191484
Molecular FormulaC15H12N6O4Se
Molecular Weight419.26 g/mol
Exact Mass420.01
IUPAC Name5-benzylselanyl-1-[(3,5-dinitrophenyl)methyl]tetrazole
SMILESO=[N+]([O-])c1cc(Cn2nnnc2[Se]Cc2ccccc2)cc([N+](=O)[O-])c1
InChIInChI=1S/C15H12N6O4Se/c22-20(23)13-6-12(7-14(8-13)21(24)25)9-19-15(16-17-18-19)26-10-11-4-2-1-3-5-11/h1-8H,9-10H2
InChIKeyIJRGRNXDIXUSFX-UHFFFAOYSA-N
XLogP1.07
TPSA129.88 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.26
LogP ≤ 51.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-[(3-nitrophenyl)methyl]tetrazol-5-amine
CID 777340
1-nitro-3-(phenylselanylmethyl)benzene
CID 71443025
1-[(4-nitrophenyl)methyl]-5-(3-phenyl-2H-azirin-2-yl)tetrazole
CID 71813569
1-[(3,5-dinitrophenyl)methyl]triazole
CID 102593384
1-benzyl-5-nitropyrazole
CID 15740730
5-[(3-nitrophenyl)methylsulfonyl]-1-phenyltetrazole
CID 146319143
1,3-dinitrobenzene;2-phenylethylbenzene
CID 174564688
1-benzyl-5-chlorotetrazole
CID 46835417
5-amino-1-[(3-nitrophenyl)methyl]triazole-4-carboxamide
CID 18558698
4-[(3-nitrophenyl)methyl]-1H-tetrazol-5-one
CID 150670367
2-[(3-fluoro-5-nitrophenyl)methyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one
CID 116618672
5-[(3,5-dinitrophenyl)methylsulfinyl]-1-(4-nitrophenyl)tetrazole
CID 90683201

Frequently Asked Questions

What is the IUPAC name of 5-benzylselanyl-1-[(3,5-dinitrophenyl)methyl]tetrazole?
The IUPAC name of 5-benzylselanyl-1-[(3,5-dinitrophenyl)methyl]tetrazole (CID 122191484) is 5-benzylselanyl-1-[(3,5-dinitrophenyl)methyl]tetrazole.
What is the SMILES notation for 5-benzylselanyl-1-[(3,5-dinitrophenyl)methyl]tetrazole?
The canonical SMILES for 5-benzylselanyl-1-[(3,5-dinitrophenyl)methyl]tetrazole is O=[N+]([O-])c1cc(Cn2nnnc2[Se]Cc2ccccc2)cc([N+](=O)[O-])c1.
What is the InChIKey of 5-benzylselanyl-1-[(3,5-dinitrophenyl)methyl]tetrazole?
The InChIKey is IJRGRNXDIXUSFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12N6O4Se/c22-20(23)13-6-12(7-14(8-13)21(24)25)9-19-15(16-17-18-19)26-10-11-4-2-1-3-5-11/h1-8H,9-10H2.
What are the key properties of 5-benzylselanyl-1-[(3,5-dinitrophenyl)methyl]tetrazole?
5-benzylselanyl-1-[(3,5-dinitrophenyl)methyl]tetrazole has a molecular weight of 419.26 g/mol, XLogP of 1.07, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-benzylselanyl-1-[(3,5-dinitrophenyl)methyl]tetrazole is sourced from PubChem (CID 122191484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).